N-(2-methoxyethyl)-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 843544
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)22(10-11-24-4)19(23)9-8-17-20-21-18(25-17)13-16-7-5-6-15(3)12-16/h5-7,12,14H,8-11,13H2,1-4H3
• InChIKey: HDFSJXFQKDNDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-N-(2-methoxyethyl)-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7402558
• LogD (pH = 7.4): 1.740256
• Log P: 1.740256
• 摩尔折射率: 98.3479 cm^3
• 极化性: 37.038376 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -3.74
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7